#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 21 14 25 C }
{ A 14 25 10 108.5 C }
end end

* xyz 1 1
  C           0.20973293235071     -2.40168613224353     -0.03709612568446
  C           1.16775641260363     -1.80172404795936      0.86157611314725
  C           1.48767739176754     -0.48896924962357      0.74494557597126
  C           0.90288588956051      0.36010031647153     -0.27038916082101
  C          -0.06048964503671     -0.25498449137369     -1.15709791868806
  C          -0.39546278559109     -1.56444801429258     -1.04947138603043
  H           1.62583884451180     -2.40210415100436      1.64649933574672
  H           2.20922874779948     -0.04886266132173      1.43840983758180
  H          -0.53025256470127      0.34509427913881     -1.93857988780357
  H          -1.11709792610263     -1.99310120577897     -1.74381753635820
  C           1.27844380072806      1.67259525798014     -0.35290634936925
  H           2.01375039959542      2.02486910912785      0.38173076300115
  H           1.65694412939573      3.14785618808291     -1.80871180211618
  H           0.10877796622123      2.32003908312269     -2.05262261362655
  C           0.10628217897038      3.81153865942257     -0.47160355845013
  C          -1.11984582517358      3.56517026592184      0.15518021201025
  C           0.70526671372767      5.06684007046455     -0.33141269512149
  C          -1.74380854872380      4.56599402716214      0.89682911625544
  H          -1.59962389276326      2.58599054101585      0.05711445305955
  C           0.08190980113281      6.06719577154682      0.41151512679193
  H           1.66245564241476      5.27133512524012     -0.81965763009746
  C          -1.14403530822059      5.81878436422900      1.02534184446924
  H          -2.70599423182475      4.36897105116705      1.37510393062909
  H           0.55432940847510      7.04758750127363      0.50527853830978
  H          -1.63640825431858      6.60412692329940      1.60319837638290
  C           0.78648606131188      2.71954698035032     -1.28597919081137
  N          -0.10662216600434     -3.67999556734435      0.06167651600233
  C          -1.12362488444986     -4.35347494575355     -0.76759249269081
  C           0.51459059042940     -4.61977480960485      1.01348203199338
  H          -2.04502789635909     -3.75562537340455     -0.80363346503956
  H          -0.74011954552896     -4.46461524515650     -1.79584459995501
  C          -1.31864341120052     -5.70360369257256     -0.08290576477459
  H           1.60775382247321     -4.50814629957792      1.00265429874438
  H           0.15306488056866     -4.39982115312861      2.03219797627750
  C           0.05175403954150     -5.99048063326493      0.52786618306269
  H          -2.08242731632958     -5.61800691982826      0.70564779879766
  H          -1.65391912863378     -6.47639664902074     -0.78662268643465
  H           0.74437893451124     -6.37150294542146     -0.23868815992092
  H           0.02120324287169     -6.72625068734117      1.34188306555941
*

